60795
  -OEChem-04252406533D

 57 60  0     0  0  0  0  0  0999 V2000
   -7.0404    1.8323   -1.0756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.0814    0.8103   -1.1816 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    0.9401   -0.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3931    0.9898    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    0.6101    0.7048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1745   -0.0583    0.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936    0.9700    0.3277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739    1.5153    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655   -0.0726   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584    0.7455    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.8949   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    1.3481    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    0.3917    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132   -0.4590    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    1.1419   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    0.2038   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5084    0.3187   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040   -1.6871    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1259   -1.1065   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -1.8019   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.2688   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    0.2723   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337   -0.1133   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2291   -2.1190    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3261   -1.1507    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524    0.9606   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1939   -1.3323    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858   -1.7852   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834   -1.0983   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3791    0.3596    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    2.0239    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863    2.2917    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524    0.6496   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -0.7977   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025    0.0869    2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401    1.4646    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4802   -1.3113   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018   -1.7365    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    2.1219   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    1.8562    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -0.3748    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -0.1213   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862    1.9259   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    1.6593    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -0.2739   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   -0.5665    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710   -2.3155    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3156   -2.8610   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468   -1.7455   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3447   -1.5484    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9407   -1.3793    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5100   -3.0674    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954    2.0298   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315   -2.8470   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2218   -1.6848    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -1.6625   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    1.9841    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 30  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  7 57  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 25  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 26  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 30  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 53  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  2  0  0  0  0
 28 54  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60795

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
174
62
143
158
64
170
24
90
22
172
96
111
15
47
3
23
144
100
20
124
2
181
121
120
175
68
11
104
54
81
69
147
59
169
107
76
18
39
78
60
122
162
83
31
176
35
189
5
52
128
43
180
27
165
185
30
48
101
131
179
188
126
4
125
119
56
191
97
50
73
28
71
21
45
116
159
67
156
114
91
187
53
49
61
150
171
109
130
138
92
112
10
80
145
178
70
177
98
51
9
94
157
6
102
136
8
88
85
166
103
29
123
183
84
135
26
190
25
86
152
146
66
141
57
37
89
153
164
115
118
127
117
129
44
42
155
79
12
77
161
46
168
192
113
13
110
82
41
34
140
134
160
63
75
19
72
182
133
65
74
17
105
137
173
151
163
93
38
87
184
58
7
167
154
32
36
95
148
40
33
132
99
142
16
14
186
108
106
139
149

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 0.37
11 0.37
12 0.27
14 0.1
16 0.28
17 0.18
18 -0.15
19 -0.14
2 -0.18
20 0.14
21 0.12
22 0.08
23 0.18
24 -0.15
25 0.06
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 0.57
4 -0.57
47 0.15
5 -0.81
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.37
6 -0.84
7 -0.55
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 7 donor
6 14 17 18 23 24 27 rings
6 19 21 22 26 28 29 rings
6 5 6 8 9 10 11 rings
6 7 19 20 21 25 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000ED7B00000001

> <PUBCHEM_MMFF94_ENERGY>
92.0503

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16630527332525210860
10162869 55 18412828001928280308
10625338 86 14476965558118625602
106641 1 17704072902395134200
10674148 151 17748824133694549401
10677351 14 18041009466151245228
11828042 53 17972870364526994277
12082328 90 18410292485270451317
12089408 11 18341900675367413464
12559415 86 7997704137536634546
12643181 29 18410013269473158523
12841400 136 18343867736314508929
13885169 127 18260831480171051173
14150022 121 14333140637197486819
14251764 18 17561367270803598808
14251764 46 18410855464423129094
14400156 96 18189899889573667532
14428016 248 12895353309021709170
15065858 18 18333447642862890796
15183329 4 11818994085271180772
15392192 104 13183021813214885580
15510794 2 18335419071195263103
15690457 1 18407761439267180386
16664035 7 18272369763113993712
16728433 110 17846494859132590233
17686467 74 17917709101950795993
20105231 36 17968387857783811171
20505436 4 9655578474418857693
21095123 145 12463567383887017757
21102433 48 17775281691080212943
21130935 74 18057895645529761246
212700 22 18411136926579118438
21362267 313 16199604471698195946
21792961 116 18410013244303994561
22224240 67 14764630806789498373
232437 2 18333169470705669578
24771293 8 14333414441372921313
3092352 35 13984663659852906521
335507 130 16988561307951817836
3711267 37 8430311368035953646
5758199 1 13254800122719700221
58902169 19 16805892900342333559
59682541 35 17632577158624972082
6126387 218 18411138009459022437
6438161 24 18334579048907302958
6691757 9 15626225754273662879
67123 10 18343019995352450104
9937071 3 18335426763492831210
9953998 17 12967129411683642325
9962374 69 17203316849831807301

> <PUBCHEM_SHAPE_MULTIPOLES>
594.44
43.29
1.8
1.11
22.91
0.47
-0.08
8.97
-1.31
-0.99
-0.08
-0.61
-0.14
1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1242.902

> <PUBCHEM_SHAPE_VOLUME>
337.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$